N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine

C14H13N3S — CID 4562725

IUPACN-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine
SMILESC1=CC2C(=NNc3nc4ccccc4s3)CC2C1
InChIInChI=1S/C14H13N3S/c1-2-7-13-11(6-1)15-14(18-13)17-16-12-8-9-4-3-5-10(9)12/h1-3,5-7,9-10H,4,8H2,(H,15,17)
InChIKeyBTXSZCRXTAREAT-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.66
Rot. Bonds2

About N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine

N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine (PubChem CID 4562725) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine
PubChem CID4562725
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC NameN-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine
SMILESC1=CC2C(=NNc3nc4ccccc4s3)CC2C1
InChIInChI=1S/C14H13N3S/c1-2-7-13-11(6-1)15-14(18-13)17-16-12-8-9-4-3-5-10(9)12/h1-3,5-7,9-10H,4,8H2,(H,15,17)
InChIKeyBTXSZCRXTAREAT-UHFFFAOYSA-N
XLogP3.66
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-6-bicyclo[3.2.0]hept-3-enylideneamino]-1H-benzimidazol-2-amine
CID 6087223
N-(cyclopentylideneamino)-1,3-benzothiazol-2-amine
CID 4309192
N-(1,3-dihydroinden-2-ylideneamino)-1,3-benzothiazol-2-amine
CID 9017158
N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine
CID 4219871
N-cyclopent-3-en-1-yl-1,3-benzothiazol-2-amine
CID 115695581
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)cyclopentan-1-one
CID 6521588
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
CID 9030880
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol
CID 5409310
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
CID 167483037
(5E)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136822931

Frequently Asked Questions

What is the IUPAC name of N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine (CID 4562725) is N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine is C1=CC2C(=NNc3nc4ccccc4s3)CC2C1.
What is the InChIKey of N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine?
The InChIKey is BTXSZCRXTAREAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-7-13-11(6-1)15-14(18-13)17-16-12-8-9-4-3-5-10(9)12/h1-3,5-7,9-10H,4,8H2,(H,15,17).
What are the key properties of N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine?
N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine has a molecular weight of 255.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 4562725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).